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Nonequilibrium Green’s function-density functional theory (NEGF-DFT) calculations. (a) Junction schematics for Nphe 2 and Nspe 2 . (b) Transmission plots for Nphe 2 and Nspe 2 .

Journal: The Journal of Physical Chemistry. B

Article Title: Single-Molecule Electron Transport in Peptoids

doi: 10.1021/acs.jpcb.5c07788

Figure Lengend Snippet: Nonequilibrium Green’s function-density functional theory (NEGF-DFT) calculations. (a) Junction schematics for Nphe 2 and Nspe 2 . (b) Transmission plots for Nphe 2 and Nspe 2 .

Article Snippet: Molecular dynamics simulations were carried out by M.M., and analysis was performed by H.C. R.S. performed the NEGF-DFT calculations.

Techniques: Functional Assay, Transmission Assay